DFT data for main-group and transition-metal dual-atom catalysts in CO2 electroreduction

This dataset contains optimized structures, calculated energies, free-energy , HER-related data, and key computational input files for the DFT study of main-group and transition-metal dual-atom catalysts in CO2 electroreduction.

本数据集包含针对二氧化碳电还原（CO₂ electroreduction）中主族与过渡金属双原子催化剂开展密度泛函理论（Density Functional Theory, DFT）研究所需的优化后结构、计算所得能量、自由能、析氢反应（Hydrogen Evolution Reaction, HER）相关数据，以及关键计算输入文件。